[2,6-Dihydroxy-6-methyl-2-(2,3,5,14-tetrahydroxy-10,13-dimethyl-6-oxo-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)heptan-3-yl] benzoate
| Internal ID | 51fe5d3b-e5b0-4c24-993d-e18b481dfc43 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives |
| IUPAC Name | [2,6-dihydroxy-6-methyl-2-(2,3,5,14-tetrahydroxy-10,13-dimethyl-6-oxo-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)heptan-3-yl] benzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H48O9/c1-29(2,39)14-13-27(43-28(38)20-9-7-6-8-10-20)32(5,40)25-12-16-33(41)22-17-26(37)34(42)19-24(36)23(35)18-31(34,4)21(22)11-15-30(25,33)3/h6-10,17,21,23-25,27,35-36,39-42H,11-16,18-19H2,1-5H3 |
| InChI Key | ZRQVNQPGHJLWEU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H48O9 |
| Molecular Weight | 600.70 g/mol |
| Exact Mass | 600.32983310 g/mol |
| Topological Polar Surface Area (TPSA) | 165.00 Ų |
| XlogP | 1.90 |
| There are no found synonyms. |
![2D Structure of [2,6-Dihydroxy-6-methyl-2-(2,3,5,14-tetrahydroxy-10,13-dimethyl-6-oxo-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)heptan-3-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/34b6ed00-85c6-11ee-992d-b79e7d6f1156.jpg "2D Structure of [2,6-Dihydroxy-6-methyl-2-(2,3,5,14-tetrahydroxy-10,13-dimethyl-6-oxo-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)heptan-3-yl] benzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.39% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.86% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.29% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.24% | 97.25% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 95.00% | 82.69% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.46% | 86.33% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 93.33% | 85.31% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.25% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.21% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.19% | 96.09% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 91.10% | 94.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.78% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.56% | 97.14% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 85.62% | 94.62% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.38% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.81% | 85.14% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 84.13% | 85.94% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 83.73% | 93.99% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 83.51% | 83.00% |
| CHEMBL5028 | O14672 | ADAM10 | 83.41% | 97.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.07% | 93.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.01% | 96.61% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 162877676 |
| LOTUS | LTS0218809 |
| wikiData | Q105382178 |